N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate

C26H32N4O2 — CID 145346700

IUPACN,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate
SMILESCNc1cnccc1C(=O)OC.Cc1ccc(N(C)c2ccc3c(c2)CCN(C)C3)cc1
InChIInChI=1S/C18H22N2.C8H10N2O2/c1-14-4-7-17(8-5-14)20(3)18-9-6-16-13-19(2)11-10-15(16)12-18;1-9-7-5-10-4-3-6(7)8(11)12-2/h4-9,12H,10-11,13H2,1-3H3;3-5,9H,1-2H3
InChIKeyRZKCUGWAIWTAHF-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.66
Rot. Bonds4

About N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate

N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate (PubChem CID 145346700) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate.

Molecular Properties

Compound NameN,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate
PubChem CID145346700
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC NameN,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate
SMILESCNc1cnccc1C(=O)OC.Cc1ccc(N(C)c2ccc3c(c2)CCN(C)C3)cc1
InChIInChI=1S/C18H22N2.C8H10N2O2/c1-14-4-7-17(8-5-14)20(3)18-9-6-16-13-19(2)11-10-15(16)12-18;1-9-7-5-10-4-3-6(7)8(11)12-2/h4-9,12H,10-11,13H2,1-3H3;3-5,9H,1-2H3
InChIKeyRZKCUGWAIWTAHF-UHFFFAOYSA-N
XLogP4.66
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 3-(methylamino)pyridine-4-carboxylate;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 144986873
6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 130177054
ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine
CID 144987163
3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-methylphenyl)-2,3-dihydro-1-benzofuran-6-amine
CID 144987236
N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-5-amine;3-(methylamino)pyridine-4-carboxylic acid
CID 144987111
N-(4-ethoxyphenyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine;3-(methylamino)pyridine-4-carboxylic acid
CID 144987131
ethane;3-(methylamino)pyridine-4-carboxylic acid;N-methyl-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 144986850
methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate
CID 166692794
N-(4-cyclopropylphenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-amine;methyl 3-(methylamino)pyridine-4-carboxylate
CID 144986902
methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598202
3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280143
ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid
CID 144987075

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate?
The IUPAC name of N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate (CID 145346700) is N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate.
What is the SMILES notation for N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate?
The canonical SMILES for N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate is CNc1cnccc1C(=O)OC.Cc1ccc(N(C)c2ccc3c(c2)CCN(C)C3)cc1.
What is the InChIKey of N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate?
The InChIKey is RZKCUGWAIWTAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2.C8H10N2O2/c1-14-4-7-17(8-5-14)20(3)18-9-6-16-13-19(2)11-10-15(16)12-18;1-9-7-5-10-4-3-6(7)8(11)12-2/h4-9,12H,10-11,13H2,1-3H3;3-5,9H,1-2H3.
What are the key properties of N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate?
N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-amine;methyl 3-(methylamino)pyridine-4-carboxylate is sourced from PubChem (CID 145346700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).